4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

andospironecitrate · SM 3997 · Methanospirone · SM-3997 citrate · tandospirone citrate · Tandopsirone citrate · Tandospirone-d8 Citrate · Tandospirone citrate (SM 3997)

https://huagongshe.com/ko/chemical/60558

4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) 분자 구조식

식별자 및 물리적 특성

CAS No.	112457-95-1
분자식	C27H37N5O9
평균 분자량	575.6 g/mol
단동위원소 질량	575.25912776 g/mol
SMILES	O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey	DMLGUJHNIWGCKM-DPFKZJTMSA-N
PubChem CID	60558
ChEMBL	CHEMBL2103888
ChEBI	CHEBI:32182
DTXSID	DTXSID701350198

화학 및 물리적 성질

극성 표면적	202
수소 결합 공여자 수	4
수소 결합 수용자 수	13
회전 가능 결합 수	11
무거운 원자 수	41
형식 전하	0
복잡도	799
녹는점	169.5-170°
저장 조건	Inert atmosphere,Store in freezer, under -20°C
물리적 상태	Solid
색상	White to off-white
용해도	Water: 10.4 mg/mL (18.07 mM)
InChIKey	DMLGUJHNIWGCKM-DPFKZJTMNA-N
SMILES	[C@@]12(C(=O)N(CCCCN3CCN(C4=NC=CC=N4)CC3)C(=O)[C@]1([C@@]1(CC[C@]2(C1)[H])[H])[H])[H].C(O)(C(=O)O)(CC(=O)O)CC(=O)O \|&1:0,22,23,26,r\|

용도

Tandospirone citrate is a potent 5-HT1A partial agonist with a Ki value of 27 nM. Tandospirone citrate is approximately two to three orders of magnitude less potent at 5-HT2, 5-HT1C, alpha 1-adrenergic, alpha 2-adrenergic, and dopamine D1 and D2 receptors (Ki values ranging from 1300 to 41000 nM). Anti-anxiety agent.